[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

C24H20ClN3O6 — CID 19661790

IUPAC[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2OC)c1
InChIInChI=1S/C24H20ClN3O6/c1-32-20-9-4-3-8-18(20)24(31)34-17-7-5-6-15(12-17)14-26-28-23(30)22(29)27-19-13-16(25)10-11-21(19)33-2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyMRXJXUMBEWOXKH-VULFUBBASA-N
MW481.89 g/mol
LogP3.67
Rot. Bonds7

About [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 19661790) has the molecular formula C24H20ClN3O6 and a molecular weight of 481.89 g/mol. Its IUPAC name is [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID19661790
Molecular FormulaC24H20ClN3O6
Molecular Weight481.89 g/mol
Exact Mass481.10
IUPAC Name[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2OC)c1
InChIInChI=1S/C24H20ClN3O6/c1-32-20-9-4-3-8-18(20)24(31)34-17-7-5-6-15(12-17)14-26-28-23(30)22(29)27-19-13-16(25)10-11-21(19)33-2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyMRXJXUMBEWOXKH-VULFUBBASA-N
XLogP3.67
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.89
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 4639823
[4-[[[2-(2,5-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4583461
[4-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 4165341
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 19661053
[2-[[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4204309
N-(5-chloro-2-methoxyphenyl)-N'-[(2,3-dimethoxyphenyl)methylideneamino]oxamide
CID 4064116
[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3615817
[4-[[[2-(2,6-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4110077
N-(5-chloro-2-methoxyphenyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]oxamide
CID 94847462
[3-[[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5011685
[3-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 6143334

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 19661790) is [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is COc1ccc(Cl)cc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccccc2OC)c1.
What is the InChIKey of [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is MRXJXUMBEWOXKH-VULFUBBASA-N. The full InChI is InChI=1S/C24H20ClN3O6/c1-32-20-9-4-3-8-18(20)24(31)34-17-7-5-6-15(12-17)14-26-28-23(30)22(29)27-19-13-16(25)10-11-21(19)33-2/h3-14H,1-2H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 481.89 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 19661790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).